MMsINC Database Search


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MMsINC code: MMs00482232

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

OC(=O)C(NC(=O)C(N)C)Cc1ccccc1

InChI:

InChI=1/C12H16N2O3/c1-8(13)11(15)14-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)/t8-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1188 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -1.60689	SlogP: 0.14567	Reactive groups: 0

Topological Properties
Globularity: 0.171625	Sterimol/B1: 2.78712	Sterimol/B2: 3.01253	Sterimol/B3: 3.75262
Sterimol/B4: 8.31207	Sterimol/L: 11.4839

Surface and Volume Properties
Accessible surface: 445.946	Positive charged surface: 273.236	Negative charged surface: 172.709	Volume: 227.75
Hydrophobic surface: 254.291	Hydrophilic surface: 191.655

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.